[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-[2-[4-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrazol-1-yl]ethyl]piperidin-1-yl]-[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]methanone

C51H55F3N10O3 — CID 123728141

IUPAC[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-[2-[4-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrazol-1-yl]ethyl]piperidin-1-yl]-[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]methanone
SMILESCc1ccc(-c2cnn(CCC3CCCN(C(=O)c4cc(C)ccc4-c4cnn(C)c4)C3CNc3nc4ccccc4o3)c2)c(C(=O)N2CCCC(C)C2CNc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C51H55F3N10O3/c1-32-13-16-39(36-25-58-61(4)30-36)41(23-32)49(66)64-21-8-10-35(45(64)29-57-50-60-43-11-5-6-12-46(43)67-50)19-22-62-31-37(26-59-62)40-17-14-33(2)24-42(40)48(65)63-20-7-9-34(3)44(63)28-56-47-18-15-38(27-55-47)51(52,53)54/h5-6,11-18,23-27,30-31,34-35,44-45H,7-10,19-22,28-29H2,1-4H3,(H,55,56)(H,57,60)
InChIKeyQVRZLVWHOUNPOG-UHFFFAOYSA-N
MW913.06 g/mol
LogP9.90
Rot. Bonds13

About [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-[2-[4-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrazol-1-yl]ethyl]piperidin-1-yl]-[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]methanone

[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-[2-[4-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrazol-1-yl]ethyl]piperidin-1-yl]-[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]methanone (PubChem CID 123728141) has the molecular formula C51H55F3N10O3 and a molecular weight of 913.06 g/mol. Its IUPAC name is [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-[2-[4-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrazol-1-yl]ethyl]piperidin-1-yl]-[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]methanone.

Molecular Properties

Compound Name[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-[2-[4-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrazol-1-yl]ethyl]piperidin-1-yl]-[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]methanone
PubChem CID123728141
Molecular FormulaC51H55F3N10O3
Molecular Weight913.06 g/mol
Exact Mass912.44
IUPAC Name[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-[2-[4-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrazol-1-yl]ethyl]piperidin-1-yl]-[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]methanone
SMILESCc1ccc(-c2cnn(CCC3CCCN(C(=O)c4cc(C)ccc4-c4cnn(C)c4)C3CNc3nc4ccccc4o3)c2)c(C(=O)N2CCCC(C)C2CNc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C51H55F3N10O3/c1-32-13-16-39(36-25-58-61(4)30-36)41(23-32)49(66)64-21-8-10-35(45(64)29-57-50-60-43-11-5-6-12-46(43)67-50)19-22-62-31-37(26-59-62)40-17-14-33(2)24-42(40)48(65)63-20-7-9-34(3)44(63)28-56-47-18-15-38(27-55-47)51(52,53)54/h5-6,11-18,23-27,30-31,34-35,44-45H,7-10,19-22,28-29H2,1-4H3,(H,55,56)(H,57,60)
InChIKeyQVRZLVWHOUNPOG-UHFFFAOYSA-N
XLogP9.90
TPSA139.24 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.06
LogP ≤ 59.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-[2-[4-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrazol-1-yl]ethyl]piperidin-1-yl]-[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-[2-[4-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrazol-1-yl]ethyl]piperidin-1-yl]-[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]methanone?
The IUPAC name of [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-[2-[4-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrazol-1-yl]ethyl]piperidin-1-yl]-[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]methanone (CID 123728141) is [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-[2-[4-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrazol-1-yl]ethyl]piperidin-1-yl]-[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]methanone.
What is the SMILES notation for [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-[2-[4-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrazol-1-yl]ethyl]piperidin-1-yl]-[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]methanone?
The canonical SMILES for [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-[2-[4-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrazol-1-yl]ethyl]piperidin-1-yl]-[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]methanone is Cc1ccc(-c2cnn(CCC3CCCN(C(=O)c4cc(C)ccc4-c4cnn(C)c4)C3CNc3nc4ccccc4o3)c2)c(C(=O)N2CCCC(C)C2CNc2ccc(C(F)(F)F)cn2)c1.
What is the InChIKey of [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-[2-[4-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrazol-1-yl]ethyl]piperidin-1-yl]-[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]methanone?
The InChIKey is QVRZLVWHOUNPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H55F3N10O3/c1-32-13-16-39(36-25-58-61(4)30-36)41(23-32)49(66)64-21-8-10-35(45(64)29-57-50-60-43-11-5-6-12-46(43)67-50)19-22-62-31-37(26-59-62)40-17-14-33(2)24-42(40)48(65)63-20-7-9-34(3)44(63)28-56-47-18-15-38(27-55-47)51(52,53)54/h5-6,11-18,23-27,30-31,34-35,44-45H,7-10,19-22,28-29H2,1-4H3,(H,55,56)(H,57,60).
What are the key properties of [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-[2-[4-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrazol-1-yl]ethyl]piperidin-1-yl]-[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]methanone?
[2-[(1,3-benzoxazol-2-ylamino)methyl]-3-[2-[4-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrazol-1-yl]ethyl]piperidin-1-yl]-[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]methanone has a molecular weight of 913.06 g/mol, XLogP of 9.90, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,3-benzoxazol-2-ylamino)methyl]-3-[2-[4-[4-methyl-2-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidine-1-carbonyl]phenyl]pyrazol-1-yl]ethyl]piperidin-1-yl]-[5-methyl-2-(1-methylpyrazol-4-yl)phenyl]methanone is sourced from PubChem (CID 123728141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).