N-[(S)-[5-[2-[[(2S)-1,1-difluoro-1-phosphanylpropan-2-yl]amino]-2-oxoethyl]-4-methyl-1H-benzimidazol-2-yl]-(4-fluoro-4-phosphanylcyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

C24H31F3N6O3P2 — CID 170193017

IUPACN-[(S)-[5-[2-[[(2S)-1,1-difluoro-1-phosphanylpropan-2-yl]amino]-2-oxoethyl]-4-methyl-1H-benzimidazol-2-yl]-(4-fluoro-4-phosphanylcyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
SMILESCc1nonc1C(=O)N[C@H](c1nc2c(C)c(CC(=O)N[C@@H](C)C(F)(F)P)ccc2[nH]1)C1CCC(F)(P)CC1
InChIInChI=1S/C24H31F3N6O3P2/c1-11-15(10-17(34)28-13(3)24(26,27)38)4-5-16-18(11)30-21(29-16)20(14-6-8-23(25,37)9-7-14)31-22(35)19-12(2)32-36-33-19/h4-5,13-14,20H,6-10,37-38H2,1-3H3,(H,28,34)(H,29,30)(H,31,35)/t13-,14?,20-,23?/m0/s1
InChIKeyLWILYFXVPIFWFN-TZZGFCFGSA-N
MW570.49 g/mol
LogP4.28
Rot. Bonds8

About N-[(S)-[5-[2-[[(2S)-1,1-difluoro-1-phosphanylpropan-2-yl]amino]-2-oxoethyl]-4-methyl-1H-benzimidazol-2-yl]-(4-fluoro-4-phosphanylcyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide

N-[(S)-[5-[2-[[(2S)-1,1-difluoro-1-phosphanylpropan-2-yl]amino]-2-oxoethyl]-4-methyl-1H-benzimidazol-2-yl]-(4-fluoro-4-phosphanylcyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (PubChem CID 170193017) has the molecular formula C24H31F3N6O3P2 and a molecular weight of 570.49 g/mol. Its IUPAC name is N-[(S)-[5-[2-[[(2S)-1,1-difluoro-1-phosphanylpropan-2-yl]amino]-2-oxoethyl]-4-methyl-1H-benzimidazol-2-yl]-(4-fluoro-4-phosphanylcyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-[5-[2-[[(2S)-1,1-difluoro-1-phosphanylpropan-2-yl]amino]-2-oxoethyl]-4-methyl-1H-benzimidazol-2-yl]-(4-fluoro-4-phosphanylcyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
PubChem CID170193017
Molecular FormulaC24H31F3N6O3P2
Molecular Weight570.49 g/mol
Exact Mass570.19
IUPAC NameN-[(S)-[5-[2-[[(2S)-1,1-difluoro-1-phosphanylpropan-2-yl]amino]-2-oxoethyl]-4-methyl-1H-benzimidazol-2-yl]-(4-fluoro-4-phosphanylcyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
SMILESCc1nonc1C(=O)N[C@H](c1nc2c(C)c(CC(=O)N[C@@H](C)C(F)(F)P)ccc2[nH]1)C1CCC(F)(P)CC1
InChIInChI=1S/C24H31F3N6O3P2/c1-11-15(10-17(34)28-13(3)24(26,27)38)4-5-16-18(11)30-21(29-16)20(14-6-8-23(25,37)9-7-14)31-22(35)19-12(2)32-36-33-19/h4-5,13-14,20H,6-10,37-38H2,1-3H3,(H,28,34)(H,29,30)(H,31,35)/t13-,14?,20-,23?/m0/s1
InChIKeyLWILYFXVPIFWFN-TZZGFCFGSA-N
XLogP4.28
TPSA125.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.49
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-[5-[2-[[(2S)-1,1-difluoro-1-phosphanylpropan-2-yl]amino]-2-oxoethyl]-4-methyl-1H-benzimidazol-2-yl]-(4-fluoro-4-phosphanylcyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of N-[(S)-[5-[2-[[(2S)-1,1-difluoro-1-phosphanylpropan-2-yl]amino]-2-oxoethyl]-4-methyl-1H-benzimidazol-2-yl]-(4-fluoro-4-phosphanylcyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide (CID 170193017) is N-[(S)-[5-[2-[[(2S)-1,1-difluoro-1-phosphanylpropan-2-yl]amino]-2-oxoethyl]-4-methyl-1H-benzimidazol-2-yl]-(4-fluoro-4-phosphanylcyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for N-[(S)-[5-[2-[[(2S)-1,1-difluoro-1-phosphanylpropan-2-yl]amino]-2-oxoethyl]-4-methyl-1H-benzimidazol-2-yl]-(4-fluoro-4-phosphanylcyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for N-[(S)-[5-[2-[[(2S)-1,1-difluoro-1-phosphanylpropan-2-yl]amino]-2-oxoethyl]-4-methyl-1H-benzimidazol-2-yl]-(4-fluoro-4-phosphanylcyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is Cc1nonc1C(=O)N[C@H](c1nc2c(C)c(CC(=O)N[C@@H](C)C(F)(F)P)ccc2[nH]1)C1CCC(F)(P)CC1.
What is the InChIKey of N-[(S)-[5-[2-[[(2S)-1,1-difluoro-1-phosphanylpropan-2-yl]amino]-2-oxoethyl]-4-methyl-1H-benzimidazol-2-yl]-(4-fluoro-4-phosphanylcyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is LWILYFXVPIFWFN-TZZGFCFGSA-N. The full InChI is InChI=1S/C24H31F3N6O3P2/c1-11-15(10-17(34)28-13(3)24(26,27)38)4-5-16-18(11)30-21(29-16)20(14-6-8-23(25,37)9-7-14)31-22(35)19-12(2)32-36-33-19/h4-5,13-14,20H,6-10,37-38H2,1-3H3,(H,28,34)(H,29,30)(H,31,35)/t13-,14?,20-,23?/m0/s1.
What are the key properties of N-[(S)-[5-[2-[[(2S)-1,1-difluoro-1-phosphanylpropan-2-yl]amino]-2-oxoethyl]-4-methyl-1H-benzimidazol-2-yl]-(4-fluoro-4-phosphanylcyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide?
N-[(S)-[5-[2-[[(2S)-1,1-difluoro-1-phosphanylpropan-2-yl]amino]-2-oxoethyl]-4-methyl-1H-benzimidazol-2-yl]-(4-fluoro-4-phosphanylcyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 570.49 g/mol, XLogP of 4.28, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[5-[2-[[(2S)-1,1-difluoro-1-phosphanylpropan-2-yl]amino]-2-oxoethyl]-4-methyl-1H-benzimidazol-2-yl]-(4-fluoro-4-phosphanylcyclohexyl)methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 170193017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).