N-[3-[[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-oxopropyl]-1H-1,2,4-triazole-5-carboxamide

C25H30F2N6O3 — CID 58802444

IUPACN-[3-[[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-oxopropyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCCc1cccc(CNC[C@H](O)[C@@H](Cc2cc(F)cc(F)c2)NC(=O)CCNC(=O)c2ncn[nH]2)c1
InChIInChI=1S/C25H30F2N6O3/c1-2-16-4-3-5-17(8-16)13-28-14-22(34)21(11-18-9-19(26)12-20(27)10-18)32-23(35)6-7-29-25(36)24-30-15-31-33-24/h3-5,8-10,12,15,21-22,28,34H,2,6-7,11,13-14H2,1H3,(H,29,36)(H,32,35)(H,30,31,33)/t21-,22+/m1/s1
InChIKeyQSZSKQNVZUOTNZ-YADHBBJMSA-N
MW500.55 g/mol
LogP1.64
Rot. Bonds13

About N-[3-[[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-oxopropyl]-1H-1,2,4-triazole-5-carboxamide

N-[3-[[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-oxopropyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 58802444) has the molecular formula C25H30F2N6O3 and a molecular weight of 500.55 g/mol. Its IUPAC name is N-[3-[[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-oxopropyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-oxopropyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID58802444
Molecular FormulaC25H30F2N6O3
Molecular Weight500.55 g/mol
Exact Mass500.23
IUPAC NameN-[3-[[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-oxopropyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCCc1cccc(CNC[C@H](O)[C@@H](Cc2cc(F)cc(F)c2)NC(=O)CCNC(=O)c2ncn[nH]2)c1
InChIInChI=1S/C25H30F2N6O3/c1-2-16-4-3-5-17(8-16)13-28-14-22(34)21(11-18-9-19(26)12-20(27)10-18)32-23(35)6-7-29-25(36)24-30-15-31-33-24/h3-5,8-10,12,15,21-22,28,34H,2,6-7,11,13-14H2,1H3,(H,29,36)(H,32,35)(H,30,31,33)/t21-,22+/m1/s1
InChIKeyQSZSKQNVZUOTNZ-YADHBBJMSA-N
XLogP1.64
TPSA132.03 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 51.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze N-[3-[[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-oxopropyl]-1H-1,2,4-triazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-oxopropyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[3-[[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-oxopropyl]-1H-1,2,4-triazole-5-carboxamide (CID 58802444) is N-[3-[[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-oxopropyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[3-[[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-oxopropyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[3-[[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-oxopropyl]-1H-1,2,4-triazole-5-carboxamide is CCc1cccc(CNC[C@H](O)[C@@H](Cc2cc(F)cc(F)c2)NC(=O)CCNC(=O)c2ncn[nH]2)c1.
What is the InChIKey of N-[3-[[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-oxopropyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is QSZSKQNVZUOTNZ-YADHBBJMSA-N. The full InChI is InChI=1S/C25H30F2N6O3/c1-2-16-4-3-5-17(8-16)13-28-14-22(34)21(11-18-9-19(26)12-20(27)10-18)32-23(35)6-7-29-25(36)24-30-15-31-33-24/h3-5,8-10,12,15,21-22,28,34H,2,6-7,11,13-14H2,1H3,(H,29,36)(H,32,35)(H,30,31,33)/t21-,22+/m1/s1.
What are the key properties of N-[3-[[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-oxopropyl]-1H-1,2,4-triazole-5-carboxamide?
N-[3-[[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-oxopropyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 500.55 g/mol, XLogP of 1.64, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-oxopropyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 58802444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).