methyl 3-methoxy-4-[[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]amino]piperidine-1-carboxylate

C27H40F3N5O4 — CID 23630214

IUPACmethyl 3-methoxy-4-[[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(N[C@@H]2CC[C@@](C(=O)N3CCN(c4cc(C(F)(F)F)ccn4)CC3)(C(C)C)C2)C(OC)C1
InChIInChI=1S/C27H40F3N5O4/c1-18(2)26(8-5-20(16-26)32-21-7-10-35(25(37)39-4)17-22(21)38-3)24(36)34-13-11-33(12-14-34)23-15-19(6-9-31-23)27(28,29)30/h6,9,15,18,20-22,32H,5,7-8,10-14,16-17H2,1-4H3/t20-,21?,22?,26+/m1/s1
InChIKeyPZPQXGHOSBYEBN-UAINRMNXSA-N
MW555.64 g/mol
LogP3.39
Rot. Bonds6

About methyl 3-methoxy-4-[[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]amino]piperidine-1-carboxylate

methyl 3-methoxy-4-[[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]amino]piperidine-1-carboxylate (PubChem CID 23630214) has the molecular formula C27H40F3N5O4 and a molecular weight of 555.64 g/mol. Its IUPAC name is methyl 3-methoxy-4-[[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-methoxy-4-[[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]amino]piperidine-1-carboxylate
PubChem CID23630214
Molecular FormulaC27H40F3N5O4
Molecular Weight555.64 g/mol
Exact Mass555.30
IUPAC Namemethyl 3-methoxy-4-[[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(N[C@@H]2CC[C@@](C(=O)N3CCN(c4cc(C(F)(F)F)ccn4)CC3)(C(C)C)C2)C(OC)C1
InChIInChI=1S/C27H40F3N5O4/c1-18(2)26(8-5-20(16-26)32-21-7-10-35(25(37)39-4)17-22(21)38-3)24(36)34-13-11-33(12-14-34)23-15-19(6-9-31-23)27(28,29)30/h6,9,15,18,20-22,32H,5,7-8,10-14,16-17H2,1-4H3/t20-,21?,22?,26+/m1/s1
InChIKeyPZPQXGHOSBYEBN-UAINRMNXSA-N
XLogP3.39
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.64
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-4-[[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]amino]piperidine-1-carboxylate?
The IUPAC name of methyl 3-methoxy-4-[[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]amino]piperidine-1-carboxylate (CID 23630214) is methyl 3-methoxy-4-[[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for methyl 3-methoxy-4-[[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]amino]piperidine-1-carboxylate?
The canonical SMILES for methyl 3-methoxy-4-[[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]amino]piperidine-1-carboxylate is COC(=O)N1CCC(N[C@@H]2CC[C@@](C(=O)N3CCN(c4cc(C(F)(F)F)ccn4)CC3)(C(C)C)C2)C(OC)C1.
What is the InChIKey of methyl 3-methoxy-4-[[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]amino]piperidine-1-carboxylate?
The InChIKey is PZPQXGHOSBYEBN-UAINRMNXSA-N. The full InChI is InChI=1S/C27H40F3N5O4/c1-18(2)26(8-5-20(16-26)32-21-7-10-35(25(37)39-4)17-22(21)38-3)24(36)34-13-11-33(12-14-34)23-15-19(6-9-31-23)27(28,29)30/h6,9,15,18,20-22,32H,5,7-8,10-14,16-17H2,1-4H3/t20-,21?,22?,26+/m1/s1.
What are the key properties of methyl 3-methoxy-4-[[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]amino]piperidine-1-carboxylate?
methyl 3-methoxy-4-[[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]amino]piperidine-1-carboxylate has a molecular weight of 555.64 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-4-[[(1R,3S)-3-propan-2-yl-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 23630214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).