N-[1-[(4S)-4-(cyclobutanecarbonylamino)-4-phenylbutan-2-yl]piperidin-4-yl]-N-ethyl-4-fluorobenzamide

C29H38FN3O2 — CID 44590799

IUPACN-[1-[(4S)-4-(cyclobutanecarbonylamino)-4-phenylbutan-2-yl]piperidin-4-yl]-N-ethyl-4-fluorobenzamide
SMILESCCN(C(=O)c1ccc(F)cc1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIInChI=1S/C29H38FN3O2/c1-3-33(29(35)24-12-14-25(30)15-13-24)26-16-18-32(19-17-26)21(2)20-27(22-8-5-4-6-9-22)31-28(34)23-10-7-11-23/h4-6,8-9,12-15,21,23,26-27H,3,7,10-11,16-20H2,1-2H3,(H,31,34)/t21?,27-/m0/s1
InChIKeyROMDHEDAKJAJKM-YQAGWJQESA-N
MW479.64 g/mol
LogP5.19
Rot. Bonds9

About N-[1-[(4S)-4-(cyclobutanecarbonylamino)-4-phenylbutan-2-yl]piperidin-4-yl]-N-ethyl-4-fluorobenzamide

N-[1-[(4S)-4-(cyclobutanecarbonylamino)-4-phenylbutan-2-yl]piperidin-4-yl]-N-ethyl-4-fluorobenzamide (PubChem CID 44590799) has the molecular formula C29H38FN3O2 and a molecular weight of 479.64 g/mol. Its IUPAC name is N-[1-[(4S)-4-(cyclobutanecarbonylamino)-4-phenylbutan-2-yl]piperidin-4-yl]-N-ethyl-4-fluorobenzamide.

Molecular Properties

Compound NameN-[1-[(4S)-4-(cyclobutanecarbonylamino)-4-phenylbutan-2-yl]piperidin-4-yl]-N-ethyl-4-fluorobenzamide
PubChem CID44590799
Molecular FormulaC29H38FN3O2
Molecular Weight479.64 g/mol
Exact Mass479.29
IUPAC NameN-[1-[(4S)-4-(cyclobutanecarbonylamino)-4-phenylbutan-2-yl]piperidin-4-yl]-N-ethyl-4-fluorobenzamide
SMILESCCN(C(=O)c1ccc(F)cc1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1
InChIInChI=1S/C29H38FN3O2/c1-3-33(29(35)24-12-14-25(30)15-13-24)26-16-18-32(19-17-26)21(2)20-27(22-8-5-4-6-9-22)31-28(34)23-10-7-11-23/h4-6,8-9,12-15,21,23,26-27H,3,7,10-11,16-20H2,1-2H3,(H,31,34)/t21?,27-/m0/s1
InChIKeyROMDHEDAKJAJKM-YQAGWJQESA-N
XLogP5.19
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.64
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4S)-4-(cyclobutanecarbonylamino)-4-phenylbutan-2-yl]piperidin-4-yl]-N-ethyl-4-fluorobenzamide?
The IUPAC name of N-[1-[(4S)-4-(cyclobutanecarbonylamino)-4-phenylbutan-2-yl]piperidin-4-yl]-N-ethyl-4-fluorobenzamide (CID 44590799) is N-[1-[(4S)-4-(cyclobutanecarbonylamino)-4-phenylbutan-2-yl]piperidin-4-yl]-N-ethyl-4-fluorobenzamide.
What is the SMILES notation for N-[1-[(4S)-4-(cyclobutanecarbonylamino)-4-phenylbutan-2-yl]piperidin-4-yl]-N-ethyl-4-fluorobenzamide?
The canonical SMILES for N-[1-[(4S)-4-(cyclobutanecarbonylamino)-4-phenylbutan-2-yl]piperidin-4-yl]-N-ethyl-4-fluorobenzamide is CCN(C(=O)c1ccc(F)cc1)C1CCN(C(C)C[C@H](NC(=O)C2CCC2)c2ccccc2)CC1.
What is the InChIKey of N-[1-[(4S)-4-(cyclobutanecarbonylamino)-4-phenylbutan-2-yl]piperidin-4-yl]-N-ethyl-4-fluorobenzamide?
The InChIKey is ROMDHEDAKJAJKM-YQAGWJQESA-N. The full InChI is InChI=1S/C29H38FN3O2/c1-3-33(29(35)24-12-14-25(30)15-13-24)26-16-18-32(19-17-26)21(2)20-27(22-8-5-4-6-9-22)31-28(34)23-10-7-11-23/h4-6,8-9,12-15,21,23,26-27H,3,7,10-11,16-20H2,1-2H3,(H,31,34)/t21?,27-/m0/s1.
What are the key properties of N-[1-[(4S)-4-(cyclobutanecarbonylamino)-4-phenylbutan-2-yl]piperidin-4-yl]-N-ethyl-4-fluorobenzamide?
N-[1-[(4S)-4-(cyclobutanecarbonylamino)-4-phenylbutan-2-yl]piperidin-4-yl]-N-ethyl-4-fluorobenzamide has a molecular weight of 479.64 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4S)-4-(cyclobutanecarbonylamino)-4-phenylbutan-2-yl]piperidin-4-yl]-N-ethyl-4-fluorobenzamide is sourced from PubChem (CID 44590799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).