N-[[(4R,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]-2-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]methyl]-4-(trifluoromethoxy)benzamide

C31H29F5N4O6 — CID 166933998

IUPACN-[[(4R,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]-2-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]methyl]-4-(trifluoromethoxy)benzamide
SMILESCOc1cc(N2CC3OC[C@H]32)nc(N2C(=O)C(CNC(=O)c3ccc(OC(F)(F)F)cc3)[C@H](c3c(F)cc(OC)cc3F)[C@@H]2C)c1
InChIInChI=1S/C31H29F5N4O6/c1-15-27(28-21(32)8-18(43-2)9-22(28)33)20(12-37-29(41)16-4-6-17(7-5-16)46-31(34,35)36)30(42)40(15)26-11-19(44-3)10-25(38-26)39-13-24-23(39)14-45-24/h4-11,15,20,23-24,27H,12-14H2,1-3H3,(H,37,41)/t15-,20?,23+,24?,27+/m0/s1
InChIKeyGSJHMIWGWQZRLI-XKKJESGZSA-N
MW648.59 g/mol
LogP4.43
Rot. Bonds9

About N-[[(4R,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]-2-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]methyl]-4-(trifluoromethoxy)benzamide

N-[[(4R,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]-2-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]methyl]-4-(trifluoromethoxy)benzamide (PubChem CID 166933998) has the molecular formula C31H29F5N4O6 and a molecular weight of 648.59 g/mol. Its IUPAC name is N-[[(4R,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]-2-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]methyl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[[(4R,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]-2-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]methyl]-4-(trifluoromethoxy)benzamide
PubChem CID166933998
Molecular FormulaC31H29F5N4O6
Molecular Weight648.59 g/mol
Exact Mass648.20
IUPAC NameN-[[(4R,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]-2-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]methyl]-4-(trifluoromethoxy)benzamide
SMILESCOc1cc(N2CC3OC[C@H]32)nc(N2C(=O)C(CNC(=O)c3ccc(OC(F)(F)F)cc3)[C@H](c3c(F)cc(OC)cc3F)[C@@H]2C)c1
InChIInChI=1S/C31H29F5N4O6/c1-15-27(28-21(32)8-18(43-2)9-22(28)33)20(12-37-29(41)16-4-6-17(7-5-16)46-31(34,35)36)30(42)40(15)26-11-19(44-3)10-25(38-26)39-13-24-23(39)14-45-24/h4-11,15,20,23-24,27H,12-14H2,1-3H3,(H,37,41)/t15-,20?,23+,24?,27+/m0/s1
InChIKeyGSJHMIWGWQZRLI-XKKJESGZSA-N
XLogP4.43
TPSA102.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.59
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[[(4R,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]-2-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]methyl]-4-(trifluoromethoxy)benzamide with MolForge

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Related Compounds

US20230348426, Example 42
CID 169319013
US20230348426, Example 524
CID 169319014
US20230348426, Example 535
CID 169319222
US20230348426, Example 528
CID 169319236
US20230348426, Example 718
CID 169319364
US20230348426, Example 46
CID 169319413
US20230348426, Example 213
CID 162437541
US20230348426, Example 526
CID 169318943
US20230348426, Example 492
CID 169318946
US20230348426, Example 540
CID 169318949
US20230348426, Example 348
CID 169318951
US20230348426, Example 51
CID 169318962

Frequently Asked Questions

What is the IUPAC name of N-[[(4R,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]-2-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]methyl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[[(4R,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]-2-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]methyl]-4-(trifluoromethoxy)benzamide (CID 166933998) is N-[[(4R,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]-2-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]methyl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[[(4R,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]-2-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]methyl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[[(4R,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]-2-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]methyl]-4-(trifluoromethoxy)benzamide is COc1cc(N2CC3OC[C@H]32)nc(N2C(=O)C(CNC(=O)c3ccc(OC(F)(F)F)cc3)[C@H](c3c(F)cc(OC)cc3F)[C@@H]2C)c1.
What is the InChIKey of N-[[(4R,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]-2-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]methyl]-4-(trifluoromethoxy)benzamide?
The InChIKey is GSJHMIWGWQZRLI-XKKJESGZSA-N. The full InChI is InChI=1S/C31H29F5N4O6/c1-15-27(28-21(32)8-18(43-2)9-22(28)33)20(12-37-29(41)16-4-6-17(7-5-16)46-31(34,35)36)30(42)40(15)26-11-19(44-3)10-25(38-26)39-13-24-23(39)14-45-24/h4-11,15,20,23-24,27H,12-14H2,1-3H3,(H,37,41)/t15-,20?,23+,24?,27+/m0/s1.
What are the key properties of N-[[(4R,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]-2-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]methyl]-4-(trifluoromethoxy)benzamide?
N-[[(4R,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]-2-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]methyl]-4-(trifluoromethoxy)benzamide has a molecular weight of 648.59 g/mol, XLogP of 4.43, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4R,5S)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]-2-pyridinyl]-5-methyl-2-oxopyrrolidin-3-yl]methyl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 166933998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).