tert-butyl N-[(1R,3S)-3-(2-hydroxypropan-2-yl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]carbamate

C24H35F3N4O4 — CID 59833579

IUPACtert-butyl N-[(1R,3S)-3-(2-hydroxypropan-2-yl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)(C(C)(C)O)C1
InChIInChI=1S/C24H35F3N4O4/c1-21(2,3)35-20(33)29-17-6-8-23(15-17,22(4,5)34)19(32)31-12-10-30(11-13-31)18-14-16(7-9-28-18)24(25,26)27/h7,9,14,17,34H,6,8,10-13,15H2,1-5H3,(H,29,33)/t17-,23-/m1/s1
InChIKeyGIUOQJCHYKBVTF-UZUQRXQVSA-N
MW500.56 g/mol
LogP3.58
Rot. Bonds4

About tert-butyl N-[(1R,3S)-3-(2-hydroxypropan-2-yl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]carbamate

tert-butyl N-[(1R,3S)-3-(2-hydroxypropan-2-yl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]carbamate (PubChem CID 59833579) has the molecular formula C24H35F3N4O4 and a molecular weight of 500.56 g/mol. Its IUPAC name is tert-butyl N-[(1R,3S)-3-(2-hydroxypropan-2-yl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,3S)-3-(2-hydroxypropan-2-yl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]carbamate
PubChem CID59833579
Molecular FormulaC24H35F3N4O4
Molecular Weight500.56 g/mol
Exact Mass500.26
IUPAC Nametert-butyl N-[(1R,3S)-3-(2-hydroxypropan-2-yl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)(C(C)(C)O)C1
InChIInChI=1S/C24H35F3N4O4/c1-21(2,3)35-20(33)29-17-6-8-23(15-17,22(4,5)34)19(32)31-12-10-30(11-13-31)18-14-16(7-9-28-18)24(25,26)27/h7,9,14,17,34H,6,8,10-13,15H2,1-5H3,(H,29,33)/t17-,23-/m1/s1
InChIKeyGIUOQJCHYKBVTF-UZUQRXQVSA-N
XLogP3.58
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.56
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3S)-3-(2-hydroxypropan-2-yl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,3S)-3-(2-hydroxypropan-2-yl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]carbamate (CID 59833579) is tert-butyl N-[(1R,3S)-3-(2-hydroxypropan-2-yl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,3S)-3-(2-hydroxypropan-2-yl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,3S)-3-(2-hydroxypropan-2-yl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)ccn3)CC2)(C(C)(C)O)C1.
What is the InChIKey of tert-butyl N-[(1R,3S)-3-(2-hydroxypropan-2-yl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]carbamate?
The InChIKey is GIUOQJCHYKBVTF-UZUQRXQVSA-N. The full InChI is InChI=1S/C24H35F3N4O4/c1-21(2,3)35-20(33)29-17-6-8-23(15-17,22(4,5)34)19(32)31-12-10-30(11-13-31)18-14-16(7-9-28-18)24(25,26)27/h7,9,14,17,34H,6,8,10-13,15H2,1-5H3,(H,29,33)/t17-,23-/m1/s1.
What are the key properties of tert-butyl N-[(1R,3S)-3-(2-hydroxypropan-2-yl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]carbamate?
tert-butyl N-[(1R,3S)-3-(2-hydroxypropan-2-yl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]carbamate has a molecular weight of 500.56 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,3S)-3-(2-hydroxypropan-2-yl)-3-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]cyclopentyl]carbamate is sourced from PubChem (CID 59833579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).