N-[[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]oxan-4-yl]methyl]acetamide

C30H33F7N4O4 — CID 87317704

IUPACN-[[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]oxan-4-yl]methyl]acetamide
SMILESCC(=O)NCC1(C(=O)N2C[C@@H](N(C)C(=O)N(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccc(F)cc3)C2)CCOCC1
InChIInChI=1S/C30H33F7N4O4/c1-18(42)38-17-28(8-10-45-11-9-28)26(43)41-15-24(19-4-6-22(31)7-5-19)25(16-41)40(3)27(44)39(2)23-13-20(29(32,33)34)12-21(14-23)30(35,36)37/h4-7,12-14,24-25H,8-11,15-17H2,1-3H3,(H,38,42)/t24-,25+/m0/s1
InChIKeyYAMYEQQIPGJNLE-LOSJGSFVSA-N
MW646.60 g/mol
LogP5.28
Rot. Bonds6

About N-[[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]oxan-4-yl]methyl]acetamide

N-[[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]oxan-4-yl]methyl]acetamide (PubChem CID 87317704) has the molecular formula C30H33F7N4O4 and a molecular weight of 646.60 g/mol. Its IUPAC name is N-[[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]oxan-4-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]oxan-4-yl]methyl]acetamide
PubChem CID87317704
Molecular FormulaC30H33F7N4O4
Molecular Weight646.60 g/mol
Exact Mass646.24
IUPAC NameN-[[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]oxan-4-yl]methyl]acetamide
SMILESCC(=O)NCC1(C(=O)N2C[C@@H](N(C)C(=O)N(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccc(F)cc3)C2)CCOCC1
InChIInChI=1S/C30H33F7N4O4/c1-18(42)38-17-28(8-10-45-11-9-28)26(43)41-15-24(19-4-6-22(31)7-5-19)25(16-41)40(3)27(44)39(2)23-13-20(29(32,33)34)12-21(14-23)30(35,36)37/h4-7,12-14,24-25H,8-11,15-17H2,1-3H3,(H,38,42)/t24-,25+/m0/s1
InChIKeyYAMYEQQIPGJNLE-LOSJGSFVSA-N
XLogP5.28
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.60
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]oxan-4-yl]methyl]acetamide?
The IUPAC name of N-[[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]oxan-4-yl]methyl]acetamide (CID 87317704) is N-[[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]oxan-4-yl]methyl]acetamide.
What is the SMILES notation for N-[[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]oxan-4-yl]methyl]acetamide?
The canonical SMILES for N-[[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]oxan-4-yl]methyl]acetamide is CC(=O)NCC1(C(=O)N2C[C@@H](N(C)C(=O)N(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccc(F)cc3)C2)CCOCC1.
What is the InChIKey of N-[[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]oxan-4-yl]methyl]acetamide?
The InChIKey is YAMYEQQIPGJNLE-LOSJGSFVSA-N. The full InChI is InChI=1S/C30H33F7N4O4/c1-18(42)38-17-28(8-10-45-11-9-28)26(43)41-15-24(19-4-6-22(31)7-5-19)25(16-41)40(3)27(44)39(2)23-13-20(29(32,33)34)12-21(14-23)30(35,36)37/h4-7,12-14,24-25H,8-11,15-17H2,1-3H3,(H,38,42)/t24-,25+/m0/s1.
What are the key properties of N-[[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]oxan-4-yl]methyl]acetamide?
N-[[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]oxan-4-yl]methyl]acetamide has a molecular weight of 646.60 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3S,4R)-3-[[[3,5-bis(trifluoromethyl)phenyl]-methylcarbamoyl]-methylamino]-4-(4-fluorophenyl)pyrrolidine-1-carbonyl]oxan-4-yl]methyl]acetamide is sourced from PubChem (CID 87317704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).