N-[3-[(cyclopropylmethylamino)-(4-phenylmethoxyphenyl)methyl]phenyl]-1-[3-(cyclopropylmethylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C40H38F3N5O3 — CID 118355626

IUPACN-[3-[(cyclopropylmethylamino)-(4-phenylmethoxyphenyl)methyl]phenyl]-1-[3-(cyclopropylmethylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESO=C(NCC1CC1)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(NCC3CC3)c3ccc(OCc4ccccc4)cc3)c2)c1
InChIInChI=1S/C40H38F3N5O3/c41-40(42,43)36-22-35(48(47-36)33-11-5-9-31(21-33)38(49)45-24-27-14-15-27)39(50)46-32-10-4-8-30(20-32)37(44-23-26-12-13-26)29-16-18-34(19-17-29)51-25-28-6-2-1-3-7-28/h1-11,16-22,26-27,37,44H,12-15,23-25H2,(H,45,49)(H,46,50)
InChIKeyVRKGGKRCFVUCMY-UHFFFAOYSA-N
MW693.77 g/mol
LogP7.95
Rot. Bonds14

About N-[3-[(cyclopropylmethylamino)-(4-phenylmethoxyphenyl)methyl]phenyl]-1-[3-(cyclopropylmethylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[3-[(cyclopropylmethylamino)-(4-phenylmethoxyphenyl)methyl]phenyl]-1-[3-(cyclopropylmethylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 118355626) has the molecular formula C40H38F3N5O3 and a molecular weight of 693.77 g/mol. Its IUPAC name is N-[3-[(cyclopropylmethylamino)-(4-phenylmethoxyphenyl)methyl]phenyl]-1-[3-(cyclopropylmethylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[(cyclopropylmethylamino)-(4-phenylmethoxyphenyl)methyl]phenyl]-1-[3-(cyclopropylmethylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID118355626
Molecular FormulaC40H38F3N5O3
Molecular Weight693.77 g/mol
Exact Mass693.29
IUPAC NameN-[3-[(cyclopropylmethylamino)-(4-phenylmethoxyphenyl)methyl]phenyl]-1-[3-(cyclopropylmethylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESO=C(NCC1CC1)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(NCC3CC3)c3ccc(OCc4ccccc4)cc3)c2)c1
InChIInChI=1S/C40H38F3N5O3/c41-40(42,43)36-22-35(48(47-36)33-11-5-9-31(21-33)38(49)45-24-27-14-15-27)39(50)46-32-10-4-8-30(20-32)37(44-23-26-12-13-26)29-16-18-34(19-17-29)51-25-28-6-2-1-3-7-28/h1-11,16-22,26-27,37,44H,12-15,23-25H2,(H,45,49)(H,46,50)
InChIKeyVRKGGKRCFVUCMY-UHFFFAOYSA-N
XLogP7.95
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.77
LogP ≤ 57.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(4-hydroxyphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 118355747
1-(3-carbamoylphenyl)-N-[5-[(cyclopropylmethylamino)-phenylmethyl]-2-fluorophenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665857
tert-butyl N-[[3-[5-[[3-[(4-butoxyphenyl)-(cyclopropylmethylamino)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
CID 126688169
[3-[5-[[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid
CID 175103588
[3-[5-[[3-[(cyclopropylmethylamino)-(1-methylpyrazol-4-yl)methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methylcarbamic acid
CID 118355812
1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(1H-pyrazol-4-yl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 118355676
1-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-methylsulfonylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665780
1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-(3-methylphenyl)methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 126665771
1-[3-(aminomethyl)phenyl]-N-[3-[(oxolan-2-ylmethylamino)-phenylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 118355976
1-(3-cyanophenyl)-N-[3-[(cyclopropylmethylamino)-pyridin-2-ylmethyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 118356201
cyclopropylmethyl-[[3-[[1-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]phenyl]-(4-phenylmethoxyphenyl)methyl]carbamic acid
CID 126665543
2-[3-(aminomethyl)phenyl]-N-[3-[(cyclopropylmethylamino)-(3-phenylmethoxyphenyl)methyl]phenyl]-5-methylpyrazole-3-carboxamide
CID 126681626

Frequently Asked Questions

What is the IUPAC name of N-[3-[(cyclopropylmethylamino)-(4-phenylmethoxyphenyl)methyl]phenyl]-1-[3-(cyclopropylmethylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[3-[(cyclopropylmethylamino)-(4-phenylmethoxyphenyl)methyl]phenyl]-1-[3-(cyclopropylmethylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 118355626) is N-[3-[(cyclopropylmethylamino)-(4-phenylmethoxyphenyl)methyl]phenyl]-1-[3-(cyclopropylmethylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[3-[(cyclopropylmethylamino)-(4-phenylmethoxyphenyl)methyl]phenyl]-1-[3-(cyclopropylmethylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[3-[(cyclopropylmethylamino)-(4-phenylmethoxyphenyl)methyl]phenyl]-1-[3-(cyclopropylmethylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is O=C(NCC1CC1)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(NCC3CC3)c3ccc(OCc4ccccc4)cc3)c2)c1.
What is the InChIKey of N-[3-[(cyclopropylmethylamino)-(4-phenylmethoxyphenyl)methyl]phenyl]-1-[3-(cyclopropylmethylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is VRKGGKRCFVUCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38F3N5O3/c41-40(42,43)36-22-35(48(47-36)33-11-5-9-31(21-33)38(49)45-24-27-14-15-27)39(50)46-32-10-4-8-30(20-32)37(44-23-26-12-13-26)29-16-18-34(19-17-29)51-25-28-6-2-1-3-7-28/h1-11,16-22,26-27,37,44H,12-15,23-25H2,(H,45,49)(H,46,50).
What are the key properties of N-[3-[(cyclopropylmethylamino)-(4-phenylmethoxyphenyl)methyl]phenyl]-1-[3-(cyclopropylmethylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[3-[(cyclopropylmethylamino)-(4-phenylmethoxyphenyl)methyl]phenyl]-1-[3-(cyclopropylmethylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 693.77 g/mol, XLogP of 7.95, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(cyclopropylmethylamino)-(4-phenylmethoxyphenyl)methyl]phenyl]-1-[3-(cyclopropylmethylcarbamoyl)phenyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 118355626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).