N-[[4-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-propan-2-ylpropanamide

C23H31FN2OS — CID 42870210

IUPACN-[[4-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-propan-2-ylpropanamide
SMILESCC(C)C(=O)N(CC1CN(Cc2cccs2)CC1c1ccc(F)cc1)C(C)C
InChIInChI=1S/C23H31FN2OS/c1-16(2)23(27)26(17(3)4)13-19-12-25(14-21-6-5-11-28-21)15-22(19)18-7-9-20(24)10-8-18/h5-11,16-17,19,22H,12-15H2,1-4H3
InChIKeyDQUYNRNLBRZHTP-UHFFFAOYSA-N
MW402.58 g/mol
LogP5.00
Rot. Bonds7

About N-[[4-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-propan-2-ylpropanamide

N-[[4-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-propan-2-ylpropanamide (PubChem CID 42870210) has the molecular formula C23H31FN2OS and a molecular weight of 402.58 g/mol. Its IUPAC name is N-[[4-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound NameN-[[4-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-propan-2-ylpropanamide
PubChem CID42870210
Molecular FormulaC23H31FN2OS
Molecular Weight402.58 g/mol
Exact Mass402.21
IUPAC NameN-[[4-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-propan-2-ylpropanamide
SMILESCC(C)C(=O)N(CC1CN(Cc2cccs2)CC1c1ccc(F)cc1)C(C)C
InChIInChI=1S/C23H31FN2OS/c1-16(2)23(27)26(17(3)4)13-19-12-25(14-21-6-5-11-28-21)15-22(19)18-7-9-20(24)10-8-18/h5-11,16-17,19,22H,12-15H2,1-4H3
InChIKeyDQUYNRNLBRZHTP-UHFFFAOYSA-N
XLogP5.00
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-propan-2-ylpropanamide?
The IUPAC name of N-[[4-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-propan-2-ylpropanamide (CID 42870210) is N-[[4-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-propan-2-ylpropanamide.
What is the SMILES notation for N-[[4-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-propan-2-ylpropanamide?
The canonical SMILES for N-[[4-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-propan-2-ylpropanamide is CC(C)C(=O)N(CC1CN(Cc2cccs2)CC1c1ccc(F)cc1)C(C)C.
What is the InChIKey of N-[[4-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-propan-2-ylpropanamide?
The InChIKey is DQUYNRNLBRZHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN2OS/c1-16(2)23(27)26(17(3)4)13-19-12-25(14-21-6-5-11-28-21)15-22(19)18-7-9-20(24)10-8-18/h5-11,16-17,19,22H,12-15H2,1-4H3.
What are the key properties of N-[[4-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-propan-2-ylpropanamide?
N-[[4-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-propan-2-ylpropanamide has a molecular weight of 402.58 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-fluorophenyl)-1-(thiophen-2-ylmethyl)pyrrolidin-3-yl]methyl]-2-methyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 42870210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).